4-{2,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl}-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 718186
• Molecular Formular: C18H20N6O
• Molecular Mass: 336.391
• Monoisotopic Mass: 336.16985929
• SMILES: n12c(nc(n1)C)c(cc(c2)c1c2c(nc(c1)NCCOC)[nH]cc2)C
• Canonical SMILES: COCCNc1cc(c2cc(C)c3n(c2)nc(n3)C)c2c(n1)[nH]cc2
• InChI: InChI=1S/C18H20N6O/c1-11-8-13(10-24-18(11)21-12(2)23-24)15-9-16(19-6-7-25-3)22-17-14(15)4-5-20-17/h4-5,8-10H,6-7H2,1-3H3,(H2,19,20,22)
• InChIKey: NQSXTDQXOGZQNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl}-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: 4-{2,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl}-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: 4-(2,8-dimethyl[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.029342
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.761826
• LogD (pH = 7.4): 3.2421105
• Log P: 3.2538092
• Molar Refractivity: 109.9865 cm^3
• Polarizability: 37.871872 Å^3
• Polar Surface Area: 80.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.98
• LOG S: -4.45
• Polar Surface Area: 80.13 Å^2
• Rotatable Bonds: 5